N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide

C19H21F3N4O3S — CID 42813279

IUPACN-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O3S/c1-29-9-7-23-16(27)15-6-3-8-26(15)17(28)14-11-30-18(25-14)24-13-5-2-4-12(10-13)19(20,21)22/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,27)(H,24,25)
InChIKeyPHZGXVFCGCFORJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.27
Rot. Bonds7

About N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide

N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 42813279) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID42813279
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC NameN-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O3S/c1-29-9-7-23-16(27)15-6-3-8-26(15)17(28)14-11-30-18(25-14)24-13-5-2-4-12(10-13)19(20,21)22/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,27)(H,24,25)
InChIKeyPHZGXVFCGCFORJ-UHFFFAOYSA-N
XLogP3.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperidine-2-carboxamide
CID 42813267
(2R)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305294
(2S)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305293
1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 90488367
(2R)-N-[(2S)-butan-2-yl]-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperidine-2-carboxamide
CID 93305258
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42813255
(2S)-1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93143143
(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92895040
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42813186
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
N-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
CID 93305053
(2S)-N-(2-methoxyethyl)-1-[5-(4-methylphenyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxamide
CID 94360991

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 42813279) is N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide is COCCNC(=O)C1CCCN1C(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is PHZGXVFCGCFORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-29-9-7-23-16(27)15-6-3-8-26(15)17(28)14-11-30-18(25-14)24-13-5-2-4-12(10-13)19(20,21)22/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide?
N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42813279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).